First-principles investigation of Mg(AlH4)2 complex hydride

被引：35

作者：

Hou, Z. F. ^{[1
]}

机构：

[1] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China

来源：

JOURNAL OF POWER SOURCES | 2006年 / 159卷 / 01期

关键词：

hydrogen storage materials; alanates; first-principles; electronic structure;

D O I：

10.1016/j.jpowsour.2006.04.015

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Within the framework of density functional theory, we investigate the structural properties, electronic structure, and the chemical stability of magnesium alanate (Mg(AlH4)(2)), a complex hydride for hydrogen storage, using the projector augmented plane wave method. The calculated structural properties of magnesium alanate compare well with the recent experiment. A detailed study of the electronic structure and charge density redistribution reveals the orbital hybridization and characteristics of bonding orbitals within the complex hydride. We found an ionic covalent bonding between Al and H in the (AlH4)(-) anionic complexes embedded in the matrix of Mg2+ cations. The calculated reaction energy of Mg(AlH4)(2) is in good agreement with the experimentally determined value. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：111 / 115

页数：5

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